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Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane
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10.1063/1.3569862
/content/aip/journal/jap/109/7/10.1063/1.3569862
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3569862
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structure plot of (a) side-view and cross-sectional view of a unit segment of PDMS, (b) a supercell of perfect and disordered single-chain PDMS, and (c) an example NEMD setup and temperature profile with source temperature set to 325 K and sink temperature set to 285 K. (O–red, Si–yellow, C–blue, H–white).

Image of FIG. 2.
FIG. 2.

(Color online) (a) Thermal conductivity of single chain PDMS as a function of the chain length from NEMD, (b) inverse thermal conductivity of single chain PDMS plotted against the inverse chain length, showing a linear dependence. Extrapolation of the line leads to the thermal conductivity of an infinitely long chain (dashed line). (c) Thermal conductivity of single chain PDMS as a function of the supercell length from EMD.

Image of FIG. 3.
FIG. 3.

(Color online) Single chain thermal conductivity for original PDMS, “stiff” PDMS and disordered “stiff” PDMS.

Image of FIG. 4.
FIG. 4.

(Color online) Probability distribution of Si-O-Si-O dihedral angles sampled from MD simulations.

Image of FIG. 5.
FIG. 5.

(Color online) Crystalline PDMS: (a) cross-sectional view of an optimized 8-chain supercell; (b) a schematic plot of the initial configuration of the simulation box and chains; (c) side-view of the optimized supercell (8 chains are painted with different colors).

Image of FIG. 6.
FIG. 6.

(Color online) Vibration power spectrum of single-chain, double-chain and crystalline PDMS (note that only spectra up to 120 cm−1 is shown).

Image of FIG. 7.
FIG. 7.

(Color online) Bulk amorphous PDMS and an example temperature profile.

Image of FIG. 8.
FIG. 8.

(a) System size dependence and (b) temperature dependence of thermal conductivity of amorphous bulk PDMS at a constant density.

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/content/aip/journal/jap/109/7/10.1063/1.3569862
2011-04-12
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/7/10.1063/1.3569862
10.1063/1.3569862
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